1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase编号: 632041
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: Cn1nc(c(c1)CN1CCCN(CC1)Cc1cccnc1)c1ccccc1
• InChI: InChI=1S/C22H27N5/c1-25-17-21(22(24-25)20-8-3-2-4-9-20)18-27-12-6-11-26(13-14-27)16-19-7-5-10-23-15-19/h2-5,7-10,15,17H,6,11-14,16,18H2,1H3
• InChIKey: KJNNHVGVAHLHEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• 别名: 1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-4-(3-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.51552886
• LogD (pH = 7.4): 1.1620034
• Log P: 2.7894583
• 摩尔折射率: 121.6395 cm^3
• 极化性: 43.82984 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.51
• LOG S: -0.82
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5